3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol

C22H20FN3O2S — CID 135815498

IUPAC3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol
SMILESCOCCn1c(SCc2ccccc2F)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C22H20FN3O2S/c1-28-11-10-26-21(18-12-15-6-2-3-7-16(15)13-20(18)27)24-25-22(26)29-14-17-8-4-5-9-19(17)23/h2-9,12-13,27H,10-11,14H2,1H3
InChIKeyYXKXXZDVYORUCW-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.88
Rot. Bonds7

About 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol

3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol (PubChem CID 135815498) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol
PubChem CID135815498
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol
SMILESCOCCn1c(SCc2ccccc2F)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C22H20FN3O2S/c1-28-11-10-26-21(18-12-15-6-2-3-7-16(15)13-20(18)27)24-25-22(26)29-14-17-8-4-5-9-19(17)23/h2-9,12-13,27H,10-11,14H2,1H3
InChIKeyYXKXXZDVYORUCW-UHFFFAOYSA-N
XLogP4.88
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol?
The IUPAC name of 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol (CID 135815498) is 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol?
The canonical SMILES for 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol is COCCn1c(SCc2ccccc2F)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol?
The InChIKey is YXKXXZDVYORUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-28-11-10-26-21(18-12-15-6-2-3-7-16(15)13-20(18)27)24-25-22(26)29-14-17-8-4-5-9-19(17)23/h2-9,12-13,27H,10-11,14H2,1H3.
What are the key properties of 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol?
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol has a molecular weight of 409.49 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]naphthalen-2-ol is sourced from PubChem (CID 135815498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).